N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine

C54H43F2N5 — CID 122659614

IUPACN-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESCC(C)(C)n1c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2F)ccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)cc1F
InChIInChI=1S/C54H43F2N5/c1-54(2,3)61-52(48-28-26-44(34-50(48)55)59(46-16-10-32-57-36-46)42-22-18-40(19-23-42)38-12-6-4-7-13-38)30-31-53(61)49-29-27-45(35-51(49)56)60(47-17-11-33-58-37-47)43-24-20-41(21-25-43)39-14-8-5-9-15-39/h4-37H,1-3H3
InChIKeySLBQDPCESNBMFZ-UHFFFAOYSA-N
MW799.97 g/mol
LogP14.92
Rot. Bonds10

About N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine

N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine (PubChem CID 122659614) has the molecular formula C54H43F2N5 and a molecular weight of 799.97 g/mol. Its IUPAC name is N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine
PubChem CID122659614
Molecular FormulaC54H43F2N5
Molecular Weight799.97 g/mol
Exact Mass799.35
IUPAC NameN-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine
SMILESCC(C)(C)n1c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2F)ccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)cc1F
InChIInChI=1S/C54H43F2N5/c1-54(2,3)61-52(48-28-26-44(34-50(48)55)59(46-16-10-32-57-36-46)42-22-18-40(19-23-42)38-12-6-4-7-13-38)30-31-53(61)49-29-27-45(35-51(49)56)60(47-17-11-33-58-37-47)43-24-20-41(21-25-43)39-14-8-5-9-15-39/h4-37H,1-3H3
InChIKeySLBQDPCESNBMFZ-UHFFFAOYSA-N
XLogP14.92
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The IUPAC name of N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine (CID 122659614) is N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine.
What is the SMILES notation for N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The canonical SMILES for N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine is CC(C)(C)n1c(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccnc3)cc2F)ccc1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccnc2)cc1F.
What is the InChIKey of N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine?
The InChIKey is SLBQDPCESNBMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H43F2N5/c1-54(2,3)61-52(48-28-26-44(34-50(48)55)59(46-16-10-32-57-36-46)42-22-18-40(19-23-42)38-12-6-4-7-13-38)30-31-53(61)49-29-27-45(35-51(49)56)60(47-17-11-33-58-37-47)43-24-20-41(21-25-43)39-14-8-5-9-15-39/h4-37H,1-3H3.
What are the key properties of N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine?
N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine has a molecular weight of 799.97 g/mol, XLogP of 14.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-tert-butyl-5-[2-fluoro-4-(4-phenyl-N-pyridin-3-ylanilino)phenyl]pyrrol-2-yl]-3-fluorophenyl]-N-(4-phenylphenyl)pyridin-3-amine is sourced from PubChem (CID 122659614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).